4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide

C13H22N2O3S — CID 106919310

IUPAC4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide
SMILESCCOCC(C)NS(=O)(=O)c1ccc(CN)c(C)c1
InChIInChI=1S/C13H22N2O3S/c1-4-18-9-11(3)15-19(16,17)13-6-5-12(8-14)10(2)7-13/h5-7,11,15H,4,8-9,14H2,1-3H3
InChIKeyBAIUHCUTHGQDEI-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.16
Rot. Bonds7

About 4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide

4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide (PubChem CID 106919310) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide
PubChem CID106919310
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide
SMILESCCOCC(C)NS(=O)(=O)c1ccc(CN)c(C)c1
InChIInChI=1S/C13H22N2O3S/c1-4-18-9-11(3)15-19(16,17)13-6-5-12(8-14)10(2)7-13/h5-7,11,15H,4,8-9,14H2,1-3H3
InChIKeyBAIUHCUTHGQDEI-UHFFFAOYSA-N
XLogP1.16
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-N-(1-ethoxypropan-2-yl)-4-fluorobenzenesulfonamide
CID 63288410
4-(aminomethyl)-N-(3-ethylpentan-2-yl)-3-methylbenzenesulfonamide
CID 106919419
5-(aminomethyl)-N-(1-ethoxypropan-2-yl)-2-ethylbenzenesulfonamide
CID 106054244
4-(aminomethyl)-N-(1-cyclopropylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106919425
N-(1-ethoxypropan-2-yl)-4-ethyl-3-(methylaminomethyl)benzenesulfonamide
CID 106054288
4-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
CID 106919463
4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 106919600
4-(aminomethyl)-N-(dicyclopropylmethyl)-3-methylbenzenesulfonamide
CID 106919258
4-amino-3-chloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 113288423
4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide
CID 106919050
N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 47957316
4-(2-aminoethoxy)-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 106054212

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide (CID 106919310) is 4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide is CCOCC(C)NS(=O)(=O)c1ccc(CN)c(C)c1.
What is the InChIKey of 4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide?
The InChIKey is BAIUHCUTHGQDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-18-9-11(3)15-19(16,17)13-6-5-12(8-14)10(2)7-13/h5-7,11,15H,4,8-9,14H2,1-3H3.
What are the key properties of 4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide?
4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106919310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).